MMsINC Database Search


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MMsINC code: MMs01746487

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O1CCCC1CN1C=Nc2c([nH]c3c2cc(cc3)C)C1=O

InChI:

InChI=1/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6477 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.5935	SlogP: 2.77092	Reactive groups: 0

Topological Properties
Globularity: 0.0457094	Sterimol/B1: 3.15777	Sterimol/B2: 3.24124	Sterimol/B3: 3.97541
Sterimol/B4: 5.38868	Sterimol/L: 16.542

Surface and Volume Properties
Accessible surface: 522.111	Positive charged surface: 361.039	Negative charged surface: 155.444	Volume: 269.875
Hydrophobic surface: 423.016	Hydrophilic surface: 99.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.